Crystallography Open Database

Information card for entry 1513905

Preview

Coordinates	1513905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N3 O8 Re
Calculated formula	C20 H14 N3 O7 Re
SMILES	[Re]12([n]3cc(ccc3C[N]1(Cc1[n]2cc(cc1)C(=O)[O-])CC#C)C(=O)O)(C#[O])(C#[O])C#[O]
Title of publication	Clickable, Hydrophilic Ligand for fac-[M(I)(CO)3](+) (M = Re/(99m)Tc) Applied in an S-Functionalized α-MSH Peptide.
Authors of publication	Kasten, Benjamin B.; Ma, Xiaowei; Liu, Hongguang; Hayes, Thomas R.; Barnes, Charles L.; Qi, Shibo; Cheng, Kai; Bottorff, Shalina C.; Slocumb, Winston S.; Wang, Jing; Cheng, Zhen; Benny, Paul D.
Journal of publication	Bioconjugate chemistry
Year of publication	2014
Journal volume	25
Journal issue	3
Pages of publication	579 - 592
a	8.3712 ± 0.0011 Å
b	14.8036 ± 0.0019 Å
c	18.193 ± 0.002 Å
α	90°
β	90.475 ± 0.002°
γ	90°
Cell volume	2254.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513905.cif
107649	2014-03-21	cif/ Adding structures of 1513905 via cif-deposit CGI script.	1513905.cif